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4-Bromo-2-Nitroaniline
CAS: 875-51-4 | C6H5BrN2O2
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
875-51-4
Molecular Formula:
C6H5BrN2O2
Molecular Mass:
217.02 g/mol
Names and Synonyms:
4-Bromo-2-Nitroaniline
Benzenamine, 4-bromo-2-nitro-
Aniline, 4-bromo-2-nitro-
4-Bromo-2-nitrobenzenamine
p-Bromo-o-nitroaniline
4-Bromo-2-nitroaniline
4-Bromo-o-nitroaniline
1-Amino-4-bromo-2-nitrobenzene
2-Nitro-4-bromoaniline
NSC 10069
NSC 37396
(4-Bromo-2-nitrophenyl)amine
Identifiers:
SMILES:
Nc1ccc(Br)cc1[N+](=O)[O-]
InChI:
InChI=1S/C6H5BrN2O2/c7-4-1-2-5(8)6(3-4)9(10)11/h1-3H,8H2
Key Properties
Melting Point
111.5 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 217.02 g/mol | CAS Common Chemistry |
| 217.02200000000002 g/mol | RDKit | |
| 215.9534395 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC(Br)=CC=C1N | CAS Common Chemistry |
| InChI | InChI=1S/C6H5BrN2O2/c7-4-1-2-5(8)6(3-4)9(10)11/h1-3H,8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ZCWBZRBJSPWUPG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 111.5 °C | CAS Common Chemistry |
| Name | 4-Bromo-2-nitroaniline | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 69.16 Ų | RDKit |
| LogP | 1.9395 | RDKit |
| Molar Refractivity | 45.2088 | RDKit |
